#------------------------------------------------------------------------------
#$Date: 2017-10-14 04:48:43 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/07/7120775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7120775
loop_
_publ_author_name
'Friedrich, Jochen'
'Maichle-moessmer, Caecilia'
'Anwander, Reiner'
_publ_section_title
;
 Synthesis and derivatisation of ceric tris(tert-butoxy)siloxides
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06499C
_journal_year                    2017
_chemical_formula_sum            'C53 H123 Ce O16 Si5 Zn'
_chemical_formula_weight         1362.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.894(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3644(15)
_cell_length_b                   20.0689(16)
_cell_length_c                   20.9286(18)
_cell_measurement_reflns_used    5381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2394
_cell_measurement_theta_min      1.5211
_cell_volume                     7546.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       plate
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+10.2389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8141
_reflns_number_total             9365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06499c2.cif
_cod_data_source_block           5Me_mo_jfr173b_0m
_cod_database_code               7120775
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce2 Ce 1.0000 0.15406(2) 0.7500 0.01313(4) Uani 1 2 d S T P . .
Zn1 Zn 1.0000 -0.02132(2) 0.7500 0.02163(7) Uani 1 2 d S T P . .
Si1 Si 0.84446(3) 0.06717(2) 0.66961(2) 0.01585(10) Uani 1 1 d . . . . .
Si2 Si 1.04548(3) 0.23131(3) 0.60524(3) 0.02285(12) Uani 1 1 d . . . . .
O1 O 0.93110(7) 0.04933(6) 0.70518(7) 0.0200(3) Uani 1 1 d . . . . .
O2 O 0.85214(7) 0.14884(6) 0.68224(6) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.79130(7) 0.03018(7) 0.70252(6) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.80714(7) 0.05499(6) 0.58758(6) 0.0198(3) Uani 1 1 d . . . . .
O5 O 1.01850(7) 0.20791(6) 0.66486(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.79576(10) 0.20118(10) 0.65538(9) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.78222(13) 0.21248(12) 0.58001(10) 0.0319(5) Uani 1 1 d . . . . .
H2A H 0.8294 0.2231 0.5752 0.048 Uiso 1 1 calc R U . . .
H2B H 0.7474 0.2496 0.5624 0.048 Uiso 1 1 calc R U . . .
H2C H 0.7611 0.1720 0.5538 0.048 Uiso 1 1 calc R U . . .
C3 C 0.82849(12) 0.26286(10) 0.69724(11) 0.0286(4) Uani 1 1 d . . . . .
H3A H 0.8385 0.2541 0.7460 0.043 Uiso 1 1 calc R U . . .
H3B H 0.7931 0.2998 0.6813 0.043 Uiso 1 1 calc R U . . .
H3C H 0.8750 0.2746 0.6916 0.043 Uiso 1 1 calc R U . . .
C4 C 0.72462(12) 0.18036(12) 0.66503(13) 0.0347(5) Uani 1 1 d . . . . .
H4A H 0.7044 0.1403 0.6378 0.052 Uiso 1 1 calc R U . . .
H4B H 0.6880 0.2165 0.6497 0.052 Uiso 1 1 calc R U . . .
H4C H 0.7357 0.1710 0.7138 0.052 Uiso 1 1 calc R U . . .
C5 C 0.79641(12) 0.01101(10) 0.77068(10) 0.0255(4) Uani 1 1 d . . . . .
C6 C 0.85639(13) 0.05078(11) 0.82532(10) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.9052 0.0388 0.8248 0.045 Uiso 1 1 calc R U . . .
H6B H 0.8551 0.0407 0.8707 0.045 Uiso 1 1 calc R U . . .
H6C H 0.8475 0.0985 0.8158 0.045 Uiso 1 1 calc R U . . .
C7 C 0.81423(17) -0.06300(11) 0.77864(14) 0.0444(6) Uani 1 1 d . . . . .
H7A H 0.7762 -0.0876 0.7416 0.067 Uiso 1 1 calc R U . . .
H7B H 0.8148 -0.0784 0.8233 0.067 Uiso 1 1 calc R U . . .
H7C H 0.8631 -0.0707 0.7761 0.067 Uiso 1 1 calc R U . . .
C8 C 0.72013(13) 0.02443(13) 0.77297(12) 0.0376(5) Uani 1 1 d . . . . .
H8A H 0.7099 0.0724 0.7682 0.056 Uiso 1 1 calc R U . . .
H8B H 0.7191 0.0089 0.8170 0.056 Uiso 1 1 calc R U . . .
H8C H 0.6822 0.0007 0.7351 0.056 Uiso 1 1 calc R U . . .
C9 C 0.77619(11) -0.00488(10) 0.54885(9) 0.0230(4) Uani 1 1 d . . . . .
C10 C 0.82592(13) -0.06406(11) 0.58141(11) 0.0317(5) Uani 1 1 d . . . . .
H10A H 0.8766 -0.0549 0.5841 0.048 Uiso 1 1 calc R U . . .
H10B H 0.8068 -0.1039 0.5533 0.048 Uiso 1 1 calc R U . . .
H10C H 0.8264 -0.0715 0.6279 0.048 Uiso 1 1 calc R U . . .
C11 C 0.69768(12) -0.01502(12) 0.54724(11) 0.0334(5) Uani 1 1 d . . . . .
H11A H 0.6997 -0.0232 0.5941 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6749 -0.0534 0.5180 0.050 Uiso 1 1 calc R U . . .
H11C H 0.6679 0.0250 0.5286 0.050 Uiso 1 1 calc R U . . .
C12 C 0.77462(14) 0.00804(12) 0.47670(10) 0.0335(5) Uani 1 1 d . . . . .
H12A H 0.7450 0.0480 0.4578 0.050 Uiso 1 1 calc R U . . .
H12B H 0.7523 -0.0303 0.4472 0.050 Uiso 1 1 calc R U . . .
H12C H 0.8255 0.0147 0.4787 0.050 Uiso 1 1 calc R U . . .
C13 C 1.18918(12) 0.24397(10) 0.60354(11) 0.0259(4) Uani 1 1 d . . . . .
C14 C 1.22085(18) 0.17805(13) 0.59431(15) 0.0513(7) Uani 1 1 d . . . . .
H14A H 1.2415 0.1551 0.6388 0.077 Uiso 1 1 calc R U . . .
H14B H 1.2603 0.1853 0.5763 0.077 Uiso 1 1 calc R U . . .
H14C H 1.1814 0.1507 0.5618 0.077 Uiso 1 1 calc R U . . .
C15 C 1.15713(14) 0.27972(13) 0.53472(13) 0.0410(6) Uani 1 1 d . . . . .
H15A H 1.1192 0.2516 0.5015 0.062 Uiso 1 1 calc R U . . .
H15B H 1.1970 0.2888 0.5177 0.062 Uiso 1 1 calc R U . . .
H15C H 1.1346 0.3219 0.5405 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2484(2) 0.28644(17) 0.65524(15) 0.0749(11) Uani 1 1 d . . . . .
H16A H 1.2262 0.3284 0.6623 0.112 Uiso 1 1 calc R U . . .
H16B H 1.2879 0.2960 0.6379 0.112 Uiso 1 1 calc R U . . .
H16C H 1.2695 0.2625 0.6991 0.112 Uiso 1 1 calc R U . . .
C17 C 0.97014(13) 0.15343(12) 0.48731(12) 0.0360(5) Uani 1 1 d . . . . .
O6A O 1.1375(2) 0.23668(16) 0.63675(19) 0.0210(6) Uani 0.692(2) 1 d . . P A 1
O7A O 1.03298(11) 0.16971(10) 0.54628(10) 0.0237(5) Uani 0.692(2) 1 d . . P A 1
O8A O 1.00626(12) 0.29426(10) 0.56067(11) 0.0269(5) Uani 0.692(2) 1 d . U P A 1
C18A C 0.97641(19) 0.19114(18) 0.42379(15) 0.0352(8) Uani 0.692(2) 1 d . . P A
1
H18A H 0.9726 0.2393 0.4298 0.053 Uiso 0.692(2) 1 calc R U P A 1
H18B H 0.9361 0.1767 0.3816 0.053 Uiso 0.692(2) 1 calc R U P A 1
H18C H 1.0245 0.1809 0.4205 0.053 Uiso 0.692(2) 1 calc R U P A 1
C19A C 0.98135(19) 0.07736(17) 0.47638(19) 0.0386(8) Uani 0.692(2) 1 d . . P A
1
H19A H 1.0305 0.0705 0.4742 0.058 Uiso 0.692(2) 1 calc R U P A 1
H19B H 0.9428 0.0624 0.4332 0.058 Uiso 0.692(2) 1 calc R U P A 1
H19C H 0.9777 0.0518 0.5149 0.058 Uiso 0.692(2) 1 calc R U P A 1
C20A C 0.89791(17) 0.16448(17) 0.49204(18) 0.0278(7) Uani 0.692(2) 1 d . . P A
1
H20A H 0.8958 0.1408 0.5322 0.042 Uiso 0.692(2) 1 calc R U P A 1
H20B H 0.8586 0.1478 0.4502 0.042 Uiso 0.692(2) 1 calc R U P A 1
H20C H 0.8907 0.2123 0.4968 0.042 Uiso 0.692(2) 1 calc R U P A 1
C21A C 0.9958(2) 0.36092(18) 0.5810(2) 0.0298(8) Uani 0.692(2) 1 d . U P A 1
C22A C 0.9904(2) 0.40478(19) 0.5206(2) 0.0499(11) Uani 0.692(2) 1 d . U P A 1
H22A H 1.0368 0.4017 0.5121 0.075 Uiso 0.692(2) 1 calc R U P A 1
H22B H 0.9823 0.4511 0.5310 0.075 Uiso 0.692(2) 1 calc R U P A 1
H22C H 0.9487 0.3900 0.4796 0.075 Uiso 0.692(2) 1 calc R U P A 1
C23A C 1.0608(2) 0.38146(19) 0.6458(2) 0.0510(10) Uani 0.692(2) 1 d . U P A 1
H23A H 1.0639 0.3514 0.6836 0.076 Uiso 0.692(2) 1 calc R U P A 1
H23B H 1.0532 0.4272 0.6582 0.076 Uiso 0.692(2) 1 calc R U P A 1
H23C H 1.1072 0.3790 0.6372 0.076 Uiso 0.692(2) 1 calc R U P A 1
C24A C 0.9226(4) 0.3634(3) 0.5930(4) 0.0434(15) Uani 0.692(2) 1 d . U P A 1
H24A H 0.8818 0.3487 0.5512 0.065 Uiso 0.692(2) 1 calc R U P A 1
H24B H 0.9133 0.4091 0.6040 0.065 Uiso 0.692(2) 1 calc R U P A 1
H24C H 0.9259 0.3339 0.6313 0.065 Uiso 0.692(2) 1 calc R U P A 1
O6B O 1.1260(5) 0.2143(3) 0.6221(4) 0.0214(15) Uani 0.308(2) 1 d . . P A 2
O7B O 0.9876(3) 0.2207(2) 0.5304(2) 0.0297(12) Uani 0.308(2) 1 d . . P A 2
O8B O 1.0463(3) 0.3197(2) 0.6107(3) 0.0245(11) Uani 0.308(2) 1 d . U P A 2
C18B C 0.8855(6) 0.1633(5) 0.4455(7) 0.074(4) Uani 0.308(2) 1 d . . P A 2
H18D H 0.8784 0.1976 0.4103 0.111 Uiso 0.308(2) 1 calc R U P A 2
H18E H 0.8609 0.1772 0.4767 0.111 Uiso 0.308(2) 1 calc R U P A 2
H18F H 0.8637 0.1212 0.4233 0.111 Uiso 0.308(2) 1 calc R U P A 2
C19B C 1.0199(7) 0.1309(6) 0.4702(8) 0.083(4) Uani 0.308(2) 1 d . . P A 2
H19D H 1.0369 0.1655 0.4464 0.124 Uiso 0.308(2) 1 calc R U P A 2
H19E H 1.0007 0.0928 0.4393 0.124 Uiso 0.308(2) 1 calc R U P A 2
H19F H 1.0617 0.1163 0.5113 0.124 Uiso 0.308(2) 1 calc R U P A 2
C20B C 0.9574(5) 0.1012(4) 0.5487(5) 0.050(2) Uani 0.308(2) 1 d . . P A 2
H20D H 0.9399 0.0575 0.5280 0.075 Uiso 0.308(2) 1 calc R U P A 2
H20E H 0.9204 0.1208 0.5648 0.075 Uiso 0.308(2) 1 calc R U P A 2
H20F H 1.0048 0.0959 0.5877 0.075 Uiso 0.308(2) 1 calc R U P A 2
C21B C 0.9944(6) 0.3709(4) 0.6110(6) 0.036(2) Uani 0.308(2) 1 d . U P A 2
C22B C 1.0034(5) 0.3818(5) 0.6870(5) 0.049(2) Uani 0.308(2) 1 d . U P A 2
H22D H 0.9921 0.3402 0.7057 0.073 Uiso 0.308(2) 1 calc R U P A 2
H22E H 0.9691 0.4167 0.6894 0.073 Uiso 0.308(2) 1 calc R U P A 2
H22F H 1.0547 0.3953 0.7141 0.073 Uiso 0.308(2) 1 calc R U P A 2
C23B C 0.9181(9) 0.3519(8) 0.5700(8) 0.042(3) Uani 0.308(2) 1 d . U P A 2
H23D H 0.9142 0.3404 0.5233 0.062 Uiso 0.308(2) 1 calc R U P A 2
H23E H 0.8847 0.3892 0.5680 0.062 Uiso 0.308(2) 1 calc R U P A 2
H23F H 0.9041 0.3133 0.5912 0.062 Uiso 0.308(2) 1 calc R U P A 2
C24B C 1.0220(6) 0.4338(4) 0.5877(6) 0.054(3) Uani 0.308(2) 1 d . U P A 2
H24D H 1.0696 0.4473 0.6229 0.081 Uiso 0.308(2) 1 calc R U P A 2
H24E H 0.9854 0.4695 0.5808 0.081 Uiso 0.308(2) 1 calc R U P A 2
H24F H 1.0287 0.4250 0.5443 0.081 Uiso 0.308(2) 1 calc R U P A 2
C25 C 1.0000 -0.11808(15) 0.7500 0.0405(8) Uani 1 2 d S T P . .
H25A H 1.0503 -0.1344 0.7583 0.061 Uiso 0.5 1 calc R U P . .
H25B H 0.9657 -0.1344 0.7053 0.061 Uiso 0.5 1 calc R U P . .
H25C H 0.9840 -0.1344 0.7864 0.061 Uiso 0.5 1 calc R U P . .
Si3 Si 0.0000 0.36644(8) 0.2500 0.0890(6) Uani 1 2 d S TU P . .
C40A C -0.0691(8) 0.3139(8) 0.2665(9) 0.047(3) Uani 0.377(6) 1 d . U P B -1
H40A H -0.0972 0.3408 0.2876 0.070 Uiso 0.377(6) 1 calc R U P B -1
H40B H -0.0438 0.2776 0.2977 0.070 Uiso 0.377(6) 1 calc R U P B -1
H40C H -0.1034 0.2952 0.2229 0.070 Uiso 0.377(6) 1 calc R U P B -1
C41A C 0.0558(9) 0.3213(8) 0.2079(8) 0.070(3) Uani 0.377(6) 1 d . U P B -1
H41A H 0.0908 0.3523 0.1998 0.106 Uiso 0.377(6) 1 calc R U P B -1
H41B H 0.0225 0.3028 0.1639 0.106 Uiso 0.377(6) 1 calc R U P B -1
H41C H 0.0836 0.2850 0.2380 0.106 Uiso 0.377(6) 1 calc R U P B -1
C42A C 0.0260(7) 0.4444(6) 0.2857(7) 0.092(4) Uani 0.377(6) 1 d . U P B -1
H42A H 0.0469 0.4408 0.3360 0.138 Uiso 0.377(6) 1 calc R U P B -1
H42B H -0.0176 0.4737 0.2716 0.138 Uiso 0.377(6) 1 calc R U P B -1
H42C H 0.0635 0.4631 0.2697 0.138 Uiso 0.377(6) 1 calc R U P B -1
C43A C -0.0740(6) 0.3939(7) 0.1500(6) 0.088(4) Uani 0.377(6) 1 d . U P B -1
H43A H -0.0992 0.3541 0.1250 0.133 Uiso 0.377(6) 1 calc R U P B -1
H43B H -0.0458 0.4149 0.1250 0.133 Uiso 0.377(6) 1 calc R U P B -1
H43C H -0.1110 0.4254 0.1537 0.133 Uiso 0.377(6) 1 calc R U P B -1
C40B C -0.083(3) 0.308(2) 0.237(2) 0.072(9) Uani 0.123(6) 1 d . U P B -2
H40D H -0.0650 0.2666 0.2617 0.107 Uiso 0.123(6) 1 calc R U P B -2
H40E H -0.1079 0.2986 0.1874 0.107 Uiso 0.123(6) 1 calc R U P B -2
H40F H -0.1179 0.3298 0.2538 0.107 Uiso 0.123(6) 1 calc R U P B -2
C41B C 0.0022(17) 0.3868(16) 0.1896(15) 0.070(3) Uani 0.123(6) 1 d . U P B -2
H41D H -0.0426 0.3716 0.1519 0.106 Uiso 0.123(6) 1 calc R U P B -2
H41E H 0.0463 0.3682 0.1839 0.106 Uiso 0.123(6) 1 calc R U P B -2
H41F H 0.0046 0.4356 0.1891 0.106 Uiso 0.123(6) 1 calc R U P B -2
C42B C 0.054(3) 0.316(3) 0.243(3) 0.075(5) Uani 0.123(6) 1 d . U P B -2
H42D H 0.0642 0.2818 0.2790 0.112 Uiso 0.123(6) 1 calc R U P B -2
H42E H 0.1010 0.3379 0.2474 0.112 Uiso 0.123(6) 1 calc R U P B -2
H42F H 0.0331 0.2942 0.1976 0.112 Uiso 0.123(6) 1 calc R U P B -2
C43B C 0.059(2) 0.427(2) 0.324(2) 0.077(8) Uani 0.123(6) 1 d . U P B -2
H43D H 0.0270 0.4447 0.3474 0.115 Uiso 0.123(6) 1 calc R U P B -2
H43E H 0.0777 0.4637 0.3047 0.115 Uiso 0.123(6) 1 calc R U P B -2
H43F H 0.1004 0.4025 0.3574 0.115 Uiso 0.123(6) 1 calc R U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ce2 O5 121.86(7) . 2_756
O5 Ce2 O1 119.36(5) . 2_756
O5 Ce2 O1 109.49(5) 2_756 2_756
O5 Ce2 O1 109.49(5) . .
O5 Ce2 O1 119.36(5) 2_756 .
O1 Ce2 O1 64.02(6) 2_756 .
O5 Ce2 O2 93.12(4) . .
O5 Ce2 O2 89.05(4) 2_756 .
O1 Ce2 O2 119.00(4) 2_756 .
O1 Ce2 O2 56.56(4) . .
O5 Ce2 O2 89.05(4) . 2_756
O5 Ce2 O2 93.13(4) 2_756 2_756
O1 Ce2 O2 56.56(4) 2_756 2_756
O1 Ce2 O2 119.00(4) . 2_756
O2 Ce2 O2 175.52(5) . 2_756
O5 Ce2 Si1 103.56(3) . .
O5 Ce2 Si1 105.83(3) 2_756 .
O1 Ce2 Si1 90.28(3) 2_756 .
O1 Ce2 Si1 27.12(3) . .
O2 Ce2 Si1 29.44(3) . .
O2 Ce2 Si1 146.11(3) 2_756 .
O5 Ce2 Si1 105.83(3) . 2_756
O5 Ce2 Si1 103.56(3) 2_756 2_756
O1 Ce2 Si1 27.12(3) 2_756 2_756
O1 Ce2 Si1 90.28(3) . 2_756
O2 Ce2 Si1 146.11(3) . 2_756
O2 Ce2 Si1 29.44(3) 2_756 2_756
Si1 Ce2 Si1 117.079(19) . 2_756
O5 Ce2 Zn1 119.07(3) . .
O5 Ce2 Zn1 119.07(3) 2_756 .
O1 Ce2 Zn1 32.01(3) 2_756 .
O1 Ce2 Zn1 32.01(3) . .
O2 Ce2 Zn1 87.76(3) . .
O2 Ce2 Zn1 87.76(3) 2_756 .
Si1 Ce2 Zn1 58.540(9) . .
Si1 Ce2 Zn1 58.539(9) 2_756 .
O1 Zn1 O1 85.64(8) . 2_756
O1 Zn1 C25 137.18(4) . .
O1 Zn1 C25 137.18(4) 2_756 .
O1 Zn1 Ce2 42.82(4) . .
O1 Zn1 Ce2 42.82(4) 2_756 .
C25 Zn1 Ce2 180.0 . .
O1 Si1 O4 115.89(7) . .
O1 Si1 O3 114.98(7) . .
O4 Si1 O3 106.26(7) . .
O1 Si1 O2 97.51(7) . .
O4 Si1 O2 107.30(7) . .
O3 Si1 O2 114.80(7) . .
O1 Si1 Ce2 44.88(5) . .
O4 Si1 Ce2 125.22(5) . .
O3 Si1 Ce2 128.51(5) . .
O2 Si1 Ce2 52.66(4) . .
O6B Si2 O7B 119.8(3) . .
O6B Si2 O5 111.3(3) . .
O7B Si2 O5 115.0(2) . .
O8A Si2 O5 118.09(10) . .
O8A Si2 O6A 112.98(15) . .
O5 Si2 O6A 109.01(14) . .
O8A Si2 O7A 104.18(11) . .
O5 Si2 O7A 110.79(9) . .
O6A Si2 O7A 100.20(13) . .
O6B Si2 O8B 103.1(3) . .
O7B Si2 O8B 100.7(2) . .
O5 Si2 O8B 103.98(15) . .
Si1 O1 Zn1 143.44(8) . .
Si1 O1 Ce2 108.00(6) . .
Zn1 O1 Ce2 105.17(5) . .
C1 O2 Si1 129.55(11) . .
C1 O2 Ce2 132.04(10) . .
Si1 O2 Ce2 97.90(5) . .
C5 O3 Si1 136.29(12) . .
C9 O4 Si1 130.45(12) . .
Si2 O5 Ce2 165.65(8) . .
O2 C1 C3 105.83(15) . .
O2 C1 C2 108.72(15) . .
C3 C1 C2 110.65(17) . .
O2 C1 C4 109.46(15) . .
C3 C1 C4 110.61(17) . .
C2 C1 C4 111.40(18) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 C6 110.81(16) . .
O3 C5 C8 105.93(17) . .
C6 C5 C8 111.29(18) . .
O3 C5 C7 107.31(17) . .
C6 C5 C7 110.6(2) . .
C8 C5 C7 110.69(19) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 C10 109.66(15) . .
O4 C9 C12 105.37(16) . .
C10 C9 C12 110.67(17) . .
O4 C9 C11 108.95(16) . .
C10 C9 C11 111.47(18) . .
C12 C9 C11 110.53(17) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O6A C13 C14 111.6(2) . .
O6A C13 C16 101.1(2) . .
C14 C13 C16 110.6(3) . .
O6A C13 C15 113.5(2) . .
C14 C13 C15 109.67(19) . .
C16 C13 C15 110.2(2) . .
C14 C13 O6B 95.4(3) . .
C16 C13 O6B 120.0(3) . .
C15 C13 O6B 109.9(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7A C17 C20A 116.3(2) . .
C19B C17 C18B 131.1(9) . .
O7A C17 C19A 103.4(2) . .
C20A C17 C19A 110.3(2) . .
O7A C17 C18A 108.3(2) . .
C20A C17 C18A 111.3(2) . .
C19A C17 C18A 106.6(2) . .
C19B C17 O7B 116.9(6) . .
C18B C17 O7B 99.6(5) . .
C19B C17 C20B 109.5(8) . .
C18B C17 C20B 94.7(7) . .
O7B C17 C20B 98.8(4) . .
C13 O6A Si2 131.3(3) . .
C17 O7A Si2 130.29(17) . .
C21A O8A Si2 130.9(2) . .
C17 C18A H18A 109.5 . .
C17 C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17 C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C17 C19A H19A 109.5 . .
C17 C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C17 C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C17 C20A H20A 109.5 . .
C17 C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C17 C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
O8A C21A C22A 105.5(3) . .
O8A C21A C23A 110.7(3) . .
C22A C21A C23A 111.3(3) . .
O8A C21A C24A 108.6(4) . .
C22A C21A C24A 109.8(4) . .
C23A C21A C24A 110.8(4) . .
C21A C22A H22A 109.5 . .
C21A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C21A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C21A C23A H23A 109.5 . .
C21A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C21A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C21A C24A H24A 109.5 . .
C21A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C21A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
Si2 O6B C13 135.0(6) . .
Si2 O7B C17 127.2(3) . .
C21B O8B Si2 136.4(5) . .
C17 C18B H18D 109.5 . .
C17 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C17 C19B H19D 109.5 . .
C17 C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C17 C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C17 C20B H20D 109.5 . .
C17 C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C17 C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
O8B C21B C23B 111.6(8) . .
O8B C21B C24B 105.2(7) . .
C23B C21B C24B 115.5(11) . .
O8B C21B C22B 107.0(7) . .
C23B C21B C22B 110.0(9) . .
C24B C21B C22B 107.1(8) . .
C21B C22B H22D 109.5 . .
C21B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C21B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C21B C23B H23D 109.5 . .
C21B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C21B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C21B C24B H24D 109.5 . .
C21B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C21B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
Zn1 C25 H25A 109.5 . .
Zn1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Zn1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C41B Si3 C42B 81(3) . .
C42A Si3 C40A 123.7(7) . .
C42A Si3 C41A 121.2(7) . .
C40A Si3 C41A 113.7(6) . .
C41B Si3 C40B 111.5(19) . .
C42B Si3 C40B 99(2) . .
C41B Si3 C43B 110.1(18) . .
C42B Si3 C43B 106(3) . .
C40B Si3 C43B 134(2) . .
C42A Si3 C43A 99.9(7) . .
C40A Si3 C43A 93.6(6) . .
C41A Si3 C43A 87.5(6) . .
Si3 C40A H40A 109.5 . .
Si3 C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
Si3 C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
Si3 C41A H41A 109.5 . .
Si3 C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
Si3 C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
Si3 C42A H42A 109.5 . .
Si3 C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
Si3 C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
Si3 C43A H43A 109.5 . .
Si3 C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
Si3 C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
Si3 C40B H40D 109.5 . .
Si3 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
Si3 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
Si3 C41B C42B 53(2) . .
Si3 C41B H41D 109.5 . .
C42B C41B H41D 111.3 . .
Si3 C41B H41E 109.5 . .
C42B C41B H41E 58.4 . .
H41D C41B H41E 109.5 . .
Si3 C41B H41F 109.5 . .
C42B C41B H41F 139.2 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
Si3 C42B C41B 45.5(18) . .
Si3 C42B H42D 109.5 . .
C41B C42B H42D 154.1 . .
Si3 C42B H42E 109.5 . .
C41B C42B H42E 89.0 . .
H42D C42B H42E 109.5 . .
Si3 C42B H42F 109.5 . .
C41B C42B H42F 79.6 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
Si3 C43B H43D 109.5 . .
Si3 C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
Si3 C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce2 O5 2.2243(12) .
Ce2 O5 2.2244(12) 2_756
Ce2 O1 2.4787(13) 2_756
Ce2 O1 2.4788(13) .
Ce2 O2 2.6818(12) .
Ce2 O2 2.6818(12) 2_756
Ce2 Si1 3.3412(5) .
Ce2 Si1 3.3413(5) 2_756
Ce2 Zn1 3.5198(4) .
Zn1 O1 1.9332(13) .
Zn1 O1 1.9332(13) 2_756
Zn1 C25 1.942(3) .
Si1 O1 1.6017(13) .
Si1 O4 1.6137(13) .
Si1 O3 1.6168(13) .
Si1 O2 1.6581(13) .
Si2 O6B 1.504(9) .
Si2 O7B 1.564(4) .
Si2 O8A 1.586(2) .
Si2 O5 1.5925(13) .
Si2 O6A 1.657(4) .
Si2 O7A 1.699(2) .
Si2 O8B 1.777(4) .
O2 C1 1.468(2) .
O3 C5 1.445(2) .
O4 C9 1.448(2) .
C1 C3 1.512(3) .
C1 C2 1.516(3) .
C1 C4 1.523(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.517(3) .
C5 C8 1.520(3) .
C5 C7 1.520(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.521(3) .
C9 C12 1.521(3) .
C9 C11 1.522(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O6A 1.423(4) .
C13 C14 1.501(3) .
C13 C16 1.512(3) .
C13 C15 1.519(3) .
C13 O6B 1.535(8) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19B 1.232(10) .
C17 O7A 1.411(3) .
C17 C20A 1.456(4) .
C17 C18B 1.557(11) .
C17 C19A 1.571(4) .
C17 C18A 1.573(4) .
C17 O7B 1.589(5) .
C17 C20B 1.746(9) .
O8A C21A 1.441(4) .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C21A C22A 1.512(5) .
C21A C23A 1.523(6) .
C21A C24A 1.528(7) .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
O8B C21B 1.439(10) .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
C21B C23B 1.46(2) .
C21B C24B 1.518(12) .
C21B C22B 1.552(13) .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
Si3 C41B 1.34(3) .
Si3 C42B 1.51(5) .
Si3 C42A 1.727(11) .
Si3 C40A 1.835(11) .
Si3 C41A 1.864(15) .
Si3 C40B 1.92(5) .
Si3 C43B 1.96(4) .
Si3 C43A 2.122(12) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41B C42B 1.86(7) .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
